2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide

C21H27N3O2 — CID 18094513

About 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide

2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide (PubChem CID 18094513) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide
• PubChem CID: 18094513
• Molecular Formula: C21H27N3O2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide
• SMILES: CCN1CC(CN(C)CC(=O)Nc2ccccc2C)Oc2ccccc21
• InChI: InChI=1S/C21H27N3O2/c1-4-24-14-17(26-20-12-8-7-11-19(20)24)13-23(3)15-21(25)22-18-10-6-5-9-16(18)2/h5-12,17H,4,13-15H2,1-3H3,(H,22,25)
• InChIKey: JBYAQMZJEBVPEN-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide (CID 18094513) is 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide is CCN1CC(CN(C)CC(=O)Nc2ccccc2C)Oc2ccccc21.

What is the InChIKey of 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide?

The InChIKey is JBYAQMZJEBVPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-4-24-14-17(26-20-12-8-7-11-19(20)24)13-23(3)15-21(25)22-18-10-6-5-9-16(18)2/h5-12,17H,4,13-15H2,1-3H3,(H,22,25).

What are the key properties of 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide?

2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide has a molecular weight of 353.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 18094513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).